3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one

C14H16N4O2 — CID 7618889

IUPAC3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H](C(=O)N1CCCC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C14H16N4O2/c1-10(13(19)17-8-4-5-9-17)18-14(20)11-6-2-3-7-12(11)15-16-18/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyIANXYMGJBRJGJL-JTQLQIEISA-N
MW272.31 g/mol
LogP0.97
Rot. Bonds2

About 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one

3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one (PubChem CID 7618889) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
PubChem CID7618889
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one
SMILESC[C@@H](C(=O)N1CCCC1)n1nnc2ccccc2c1=O
InChIInChI=1S/C14H16N4O2/c1-10(13(19)17-8-4-5-9-17)18-14(20)11-6-2-3-7-12(11)15-16-18/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyIANXYMGJBRJGJL-JTQLQIEISA-N
XLogP0.97
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907767
3-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3-benzotriazin-4-one
CID 4909386
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoic acid
CID 7061916
3-(3-oxobutan-2-yl)-1,2,3-benzotriazin-4-one
CID 170011258
3-[(2R)-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]-1,2,3-benzotriazin-4-one
CID 97266494
3-[1-(4-benzylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 4907590
(2R)-1-[(2R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 21311427
(2S)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 71829428
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
(2R)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 95395482
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
(2R,3R)-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)pentanoic acid
CID 94654599

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one (CID 7618889) is 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one is C[C@@H](C(=O)N1CCCC1)n1nnc2ccccc2c1=O.
What is the InChIKey of 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one?
The InChIKey is IANXYMGJBRJGJL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10(13(19)17-8-4-5-9-17)18-14(20)11-6-2-3-7-12(11)15-16-18/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m0/s1.
What are the key properties of 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one?
3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one has a molecular weight of 272.31 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 7618889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).